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ASINEX-ZINC00241653

 MMsINC code: MMs00097372
Type: Neutral
Formula: C11H16BrNO3S
SMILES:   Brc1cc(S(=O)(=O)NCC(C)C)ccc1OC
InChI:   InChI=1/C11H16BrNO3S/c1-8(2)7-13-17(14,15)9-4-5-11(16-3)10(12)6-9/h4-6,8,13H,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.223 g/mol  logS: -3.09438  SlogP: 2.392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153053  Sterimol/B1: 1.97096  Sterimol/B2: 3.99466  Sterimol/B3: 5.43504
  Sterimol/B4: 6.54758  Sterimol/L: 14.0604 
 
 Surface and Volume Properties
  Accessible surface: 504.134  Positive charged surface: 273.963  Negative charged surface: 230.172  Volume: 258.875
  Hydrophobic surface: 382.294  Hydrophilic surface: 121.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.